REMARK Name = BDB033876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.468 -0.396 0.587 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.752 -0.756 2.056 0.00 0.00 +0.018 C ATOM 3 C LIG 1 1.431 -2.206 2.458 0.00 0.00 +0.006 C ATOM 4 C LIG 1 0.634 -2.116 3.756 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.991 -0.755 4.332 0.00 0.00 +0.000 C ATOM 6 C LIG 1 1.062 0.133 3.098 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.004 -0.075 0.207 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -0.929 -1.072 0.420 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -0.758 -1.671 1.218 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.310 1.004 -0.309 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.348 -0.818 0.169 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -2.965 -0.199 1.439 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.114 0.522 1.218 0.00 0.00 -0.306 N ATOM 14 H LIG 1 -4.585 0.446 0.325 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -2.492 -0.381 2.561 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.931 1.013 2.319 0.00 0.00 +0.117 C ATOM 17 C LIG 1 -5.777 2.168 1.814 0.00 0.00 -0.022 A ATOM 18 C LIG 1 -7.142 1.972 1.516 0.00 0.00 -0.029 A ATOM 19 C LIG 1 -7.896 3.051 1.031 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -7.303 4.298 0.828 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.951 4.484 1.107 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.823 0.645 1.782 0.00 0.00 +0.116 C ATOM 23 N LIG 1 -6.890 -0.481 1.923 0.00 0.00 -0.310 NA ATOM 24 H LIG 1 -7.403 -1.285 2.280 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -5.189 3.425 1.595 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -5.827 -0.120 2.882 0.00 0.00 +0.108 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -3.093 -2.118 -0.159 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -2.693 -2.694 -1.521 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -3.455 -3.992 -1.812 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -3.074 -4.628 -3.150 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -3.447 -3.780 -4.274 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -3.219 -4.254 -5.147 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -4.457 -3.644 -4.280 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 3.563 0.779 -0.109 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.227 0.802 0.212 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.695 1.668 0.175 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 4.224 -0.258 -0.127 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.137 2.156 -0.505 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 6.185 2.344 0.853 0.00 0.00 +0.213 C ATOM 40 N LIG 1 5.591 2.146 -0.374 0.00 0.00 -0.304 N ATOM 41 H LIG 1 6.087 1.568 -1.050 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.567 2.714 1.847 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 8.339 2.382 2.162 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.675 2.065 0.835 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.681 2.537 -1.919 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 4.163 1.569 -2.961 0.00 0.00 +0.082 A ATOM 47 S LIG 1 3.050 0.613 -3.852 0.00 0.00 -0.072 S ATOM 48 C LIG 1 4.354 -0.106 -4.714 0.00 0.00 +0.041 A ATOM 49 C LIG 1 5.556 0.441 -4.257 0.00 0.00 +0.079 A ATOM 50 C LIG 1 6.767 0.005 -4.834 0.00 0.00 +0.030 A ATOM 51 C LIG 1 6.745 -0.958 -5.850 0.00 0.00 +0.022 A ATOM 52 C LIG 1 5.533 -1.487 -6.286 0.00 0.00 +0.042 A ATOM 53 CL LIG 1 5.530 -2.666 -7.545 0.00 0.00 -0.084 Cl ATOM 54 C LIG 1 4.318 -1.079 -5.728 0.00 0.00 +0.037 A ATOM 55 N LIG 1 5.433 1.393 -3.260 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16